ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

C20H30FN5O5 — CID 59333968

IUPACethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)Nc1nn(C(=O)OCC)c2c1CN(C(=O)C1(F)CCN(C)CC1)C2(C)C
InChIInChI=1S/C20H30FN5O5/c1-6-30-17(28)22-15-13-12-25(16(27)20(21)8-10-24(5)11-9-20)19(3,4)14(13)26(23-15)18(29)31-7-2/h6-12H2,1-5H3,(H,22,23,28)
InChIKeyUKWCZNUHFDOPSF-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.47
Rot. Bonds4

About ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 59333968) has the molecular formula C20H30FN5O5 and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
PubChem CID59333968
Molecular FormulaC20H30FN5O5
Molecular Weight439.49 g/mol
Exact Mass439.22
IUPAC Nameethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)Nc1nn(C(=O)OCC)c2c1CN(C(=O)C1(F)CCN(C)CC1)C2(C)C
InChIInChI=1S/C20H30FN5O5/c1-6-30-17(28)22-15-13-12-25(16(27)20(21)8-10-24(5)11-9-20)19(3,4)14(13)26(23-15)18(29)31-7-2/h6-12H2,1-5H3,(H,22,23,28)
InChIKeyUKWCZNUHFDOPSF-UHFFFAOYSA-N
XLogP2.47
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (CID 59333968) is ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is CCOC(=O)Nc1nn(C(=O)OCC)c2c1CN(C(=O)C1(F)CCN(C)CC1)C2(C)C.
What is the InChIKey of ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The InChIKey is UKWCZNUHFDOPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O5/c1-6-30-17(28)22-15-13-12-25(16(27)20(21)8-10-24(5)11-9-20)19(3,4)14(13)26(23-15)18(29)31-7-2/h6-12H2,1-5H3,(H,22,23,28).
What are the key properties of ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 59333968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).